Search Results - "Rabone, Jeremy"

A Flexible Metal–Organic Framework: Guest Molecules Controlled Dynamic Gas Adsorption by Yue, Yanfeng, Rabone, Jeremy A, Liu, Hongjun, Mahurin, Shannon M, Li, Man-Rong, Wang, Hailong, Lu, Zhengliang, Chen, Banglin, Wang, Jihang, Fang, Youxing, Dai, Sheng

“…A flexible metal–organic framework (MOF) of [Zn3(btca)2(OH)2]·(guest) n (H2btca = 1,2,3-benzotriazole-5-carboxylic acid) that exhibits guest…”
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Dimensionality Transformation through Paddlewheel Reconfiguration in a Flexible and Porous Zn-Based Metal–Organic Framework by Stylianou, Kyriakos C, Rabone, Jeremy, Chong, Samantha Y, Heck, Romain, Armstrong, Jayne, Wiper, Paul V, Jelfs, Kim E, Zlatogorsky, Sergey, Bacsa, John, McLennan, Alec G, Ireland, Christopher P, Khimyak, Yaroslav Z, Thomas, K. Mark, Bradshaw, Darren, Rosseinsky, Matthew J

“…The reaction between Zn and a pyrene-based ligand decorated with benzoate fragments (H4TBAPy) yields a 2D layered porous network with the metal coordination…”
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A computational investigation of stoichiometric and calcium-deficient oxy- and hydroxy-apatites by de Leeuw, Nora H, Bowe, James R, Rabone, Jeremy A L

“…Computer modelling techniques have been employed to qualitatively and quantitatively investigate the dehydration of hydroxyapatite to oxyapatite and the defect…”
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Steam flows in concrete cracks: Design of an experiment by Rabone, Jeremy, La Borderie, Christian

“…•An experiment to study nitrogen/steam flowing in concrete cracks in is presented.•Mass flow regulators and sensors accurately monitor fluctuations in the…”
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Steam flows in concrete cracks: Pressure differentials and flow rates by Rabone, Jeremy, La Borderie, Christian

“…•Linking mass flow rates to pressure differences for steam in concrete cracks.•Condensation forming within the crack changes the flow in a complex manner.•The…”
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Steam flows in concrete cracks: Thermal behaviour by Rabone, Jeremy, Carré, Hélène, La Borderie, Christian

“…Experiments in which heated nitrogen/steam mixtures are passed through model cracks in concrete with thermocouples embedded along the inner surfaces of the…”
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A procedure for bypassing metastable states in local basis set DFT+U calculations and its application to uranium dioxide surfaces by Rabone, Jeremy, Krack, Matthias

“…Slices through the valence electron density calculated using DFT+U for low energy terminations of, from left to right, (110), (100) and (111) slabs of uranium…”
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DFT-based Metadynamics simulation of proton diffusion in tetragonal zirconia at 1500 K by Rabone, Jeremy, Van Uffelen, Paul

“…The diffusion rate of hydrogen in zirconium oxides comes into play in both the steam oxidation and the hydriding of zirconium alloys. In view of the low…”
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Steam flows in concrete cracks: Thermal behaviour by Rabone, Jeremy, Carre, Hélène, La Borderie, Christian

“…•Temperature profiles of steam passed through model cracks in concrete give insights into the processes affecting the flow.•Condensing steam produces localised…”
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DFT-based Metadynamics simulation of proton diffusion in tetragonal zirconia at 1500K by Rabone, Jeremy, Van Uffelen, Paul

“…The diffusion rate of hydrogen in zirconium oxides comes into play in both the steam oxidation and the hydriding of zirconium alloys. In view of the low…”
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Density functional theory metadynamics of silver, caesium and palladium diffusion at β-SiC grain boundaries by Rabone, Jeremy, López-Honorato, Eddie

“…•DFT metadynamics of diffusion of Pd, Ag and Cs on grain boundaries in β-SiC.•The calculated diffusion rates for Pd and Ag tally with experimental release…”
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A DFT investigation of the interactions of Pd, Ag, Sn, and Cs with silicon carbide by Rabone, Jeremy, Kovács, Attila

“…With a view to understand the diffusion of radionuclides through the silicon carbide layers in tristructural isotropic coated fuel particles, density…”
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Grain boundary complexions in silicon carbide by Cancino‐Trejo, Felix, Navarro‐Solis, David J., López‐Honorato, Eddie, Rabone, Jeremy, Walker, Ross C., Salomon, Romelia

“…Understanding the diffusion and release of fission products in nuclear fuels is of great relevance for ensuring high levels of safety of these materials. The…”
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Silver and Cesium Diffusion Dynamics at the β‑SiC Σ5 Grain Boundary Investigated with Density Functional Theory Molecular Dynamics and Metadynamics by Rabone, Jeremy, López-Honorato, Eddie, Van Uffelen, Paul

“…The diffusion and release of silver-110m, a strong γ-radiation emitter, through silicon carbide in coated nuclear fuel particles has remained an unsolved topic…”
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Silver and Cesium Diffusion Dynamics at the beta -SiC capital sigma 5 Grain Boundary Investigated with Density Functional Theory Molecular Dynamics and Metadynamics by Rabone, Jeremy, Lopez-Honorato, Eddie, Uffelen, Paul Van

“…The diffusion and release of silver-110m, a strong gamma -radiation emitter, through silicon carbide in coated nuclear fuel particles has remained an unsolved…”
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Multi-scale modelling of solute partition equilibria of micelle-water and microemulsion-water systems using molecular dynamics and COSMOtherm by Turchi, Mattia, Lian, Guoping, Cai, Qiong, Wood, Ian, Rabone, Jeremy, Noro, Massimo

“…Complex formulations such as emulsions are widely used for enhancing the solubility and delivery of functional ingredients. Many experiments have been reported…”
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Iterated Reaction Graphs:  Simulating Complex Maillard Reaction Pathways by Patel, Shail, Rabone, Jeremy, Russell, Stephen, Tissen, Jos, Klaffke, Werner

“…This study investigates a new method of simulating a complex chemical system including feedback loops and parallel reactions. The practical purpose of this…”
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Iterated reaction graphs: computer simulation of the Maillard volatile compounds by Russell, Stephen, Patel, Shail, Rabone, Jeremy, Tissen, Jos, Klaffke, Werner

“…The work describes a new method of simulating the chemical reactions in a complex chemical system so as to predict the products actually formed. Using the…”
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